Mrv0541 05061309112D
28 30 0 0 0 0 999 V2000
-0.3984 2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8786 5.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1839 4.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4990 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 2.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4661 4.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4990 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 4.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8786 3.6960 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.2135 2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4534 1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0734 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 5.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5549 0.2900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 0.8555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 6 1 0 0 0 0
9 1 1 0 0 0 0
10 2 1 0 0 0 0
11 3 1 0 0 0 0
12 6 1 0 0 0 0
12 8 1 0 0 0 0
13 7 1 0 0 0 0
13 10 1 0 0 0 0
14 9 2 0 0 0 0
15 14 1 0 0 0 0
16 9 1 0 0 0 0
18 4 1 0 0 0 0
18 10 1 0 0 0 0
18 12 1 0 0 0 0
18 15 1 0 0 0 0
19 5 1 0 0 0 0
19 11 1 0 0 0 0
19 17 1 0 0 0 0
20 8 1 0 0 0 0
20 14 1 0 0 0 0
21 11 1 0 0 0 0
22 13 1 0 0 0 0
23 16 2 0 0 0 0
24 17 2 0 0 0 0
25 19 1 0 0 0 0
26 20 1 0 0 0 0
27 15 1 0 0 0 0
27 17 1 0 0 0 0
28 16 1 0 0 0 0
28 20 1 0 0 0 0
M END
> <DATABASE_ID>
FDB015424
> <DATABASE_NAME>
foodb
> <SMILES>
CC(Cl)C(C)(O)C(=O)OC1C2=C(C)C(=O)OC2(O)CC2CCC(O)C(C)C12C
> <INCHI_IDENTIFIER>
InChI=1S/C20H29ClO7/c1-9-14-15(27-17(24)19(5,25)11(3)21)18(4)10(2)13(22)7-6-12(18)8-20(14,26)28-16(9)23/h10-13,15,22,25-26H,6-8H2,1-5H3
> <INCHI_KEY>
IYBZGGXFPLMHRX-UHFFFAOYSA-N
> <FORMULA>
C20H29ClO7
> <MOLECULAR_WEIGHT>
416.893
> <EXACT_MASS>
416.160180989
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
41.609180284616436
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
6,9a-dihydroxy-3,4a,5-trimethyl-2-oxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl 3-chloro-2-hydroxy-2-methylbutanoate
> <ALOGPS_LOGP>
1.37
> <JCHEM_LOGP>
2.2295938630000007
> <ALOGPS_LOGS>
-3.05
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.79195469006081
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.061968232601705
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8264845630611557
> <JCHEM_POLAR_SURFACE_AREA>
113.29
> <JCHEM_REFRACTIVITY>
100.75489999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.75e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6,9a-dihydroxy-3,4a,5-trimethyl-2-oxo-4H,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-4-yl 3-chloro-2-hydroxy-2-methylbutanoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB015424
> <GENERIC_NAME>
3b,8b-Dihydroxy-6b-(3-chloro-2-hydroxy-2-methylbutanoyloxy)-7(11)-eremophilen-12,8-olide
$$$$